1-methyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazine-2-carboxylic acid

• ChemBase编号: 824038
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(CN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C17H22N4O4/c1-19-8-9-20(11-14(19)16(23)24)15(22)10-12-2-4-13(5-3-12)21-7-6-18-17(21)25/h2-5,14H,6-11H2,1H3,(H,18,25)(H,23,24)
• InChIKey: DOXWXMYWPORGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4027505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.070774
• LogD (pH = 7.4): -3.2300236
• Log P: -3.0690234
• 摩尔折射率: 90.4445 cm^3
• 极化性: 34.772476 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -4.52
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4